(2R)-1-[3-(4-methoxy-2-methylphenyl)benzoyl]-2-methyl-1,4-diazepan-5-one

C21H24N2O3 — CID 126432118

IUPAC(2R)-1-[3-(4-methoxy-2-methylphenyl)benzoyl]-2-methyl-1,4-diazepan-5-one
SMILESCOc1ccc(-c2cccc(C(=O)N3CCC(=O)NC[C@H]3C)c2)c(C)c1
InChIInChI=1S/C21H24N2O3/c1-14-11-18(26-3)7-8-19(14)16-5-4-6-17(12-16)21(25)23-10-9-20(24)22-13-15(23)2/h4-8,11-12,15H,9-10,13H2,1-3H3,(H,22,24)/t15-/m1/s1
InChIKeyJGVACURWYWSMFF-OAHLLOKOSA-N
MW352.43 g/mol
LogP3.02
Rot. Bonds3

About (2R)-1-[3-(4-methoxy-2-methylphenyl)benzoyl]-2-methyl-1,4-diazepan-5-one

(2R)-1-[3-(4-methoxy-2-methylphenyl)benzoyl]-2-methyl-1,4-diazepan-5-one (PubChem CID 126432118) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (2R)-1-[3-(4-methoxy-2-methylphenyl)benzoyl]-2-methyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(2R)-1-[3-(4-methoxy-2-methylphenyl)benzoyl]-2-methyl-1,4-diazepan-5-one
PubChem CID126432118
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(2R)-1-[3-(4-methoxy-2-methylphenyl)benzoyl]-2-methyl-1,4-diazepan-5-one
SMILESCOc1ccc(-c2cccc(C(=O)N3CCC(=O)NC[C@H]3C)c2)c(C)c1
InChIInChI=1S/C21H24N2O3/c1-14-11-18(26-3)7-8-19(14)16-5-4-6-17(12-16)21(25)23-10-9-20(24)22-13-15(23)2/h4-8,11-12,15H,9-10,13H2,1-3H3,(H,22,24)/t15-/m1/s1
InChIKeyJGVACURWYWSMFF-OAHLLOKOSA-N
XLogP3.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-(4-methoxy-2-methylphenyl)benzoyl]-2-methyl-1,4-diazepan-5-one?
The IUPAC name of (2R)-1-[3-(4-methoxy-2-methylphenyl)benzoyl]-2-methyl-1,4-diazepan-5-one (CID 126432118) is (2R)-1-[3-(4-methoxy-2-methylphenyl)benzoyl]-2-methyl-1,4-diazepan-5-one.
What is the SMILES notation for (2R)-1-[3-(4-methoxy-2-methylphenyl)benzoyl]-2-methyl-1,4-diazepan-5-one?
The canonical SMILES for (2R)-1-[3-(4-methoxy-2-methylphenyl)benzoyl]-2-methyl-1,4-diazepan-5-one is COc1ccc(-c2cccc(C(=O)N3CCC(=O)NC[C@H]3C)c2)c(C)c1.
What is the InChIKey of (2R)-1-[3-(4-methoxy-2-methylphenyl)benzoyl]-2-methyl-1,4-diazepan-5-one?
The InChIKey is JGVACURWYWSMFF-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-14-11-18(26-3)7-8-19(14)16-5-4-6-17(12-16)21(25)23-10-9-20(24)22-13-15(23)2/h4-8,11-12,15H,9-10,13H2,1-3H3,(H,22,24)/t15-/m1/s1.
What are the key properties of (2R)-1-[3-(4-methoxy-2-methylphenyl)benzoyl]-2-methyl-1,4-diazepan-5-one?
(2R)-1-[3-(4-methoxy-2-methylphenyl)benzoyl]-2-methyl-1,4-diazepan-5-one has a molecular weight of 352.43 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-(4-methoxy-2-methylphenyl)benzoyl]-2-methyl-1,4-diazepan-5-one is sourced from PubChem (CID 126432118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).